tert-butyl (4R,5S)-5-[(2S,3R,4R,5E,7E,9E)-3-hydroxy-4,7-dimethyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)deca-5,7,9-trien-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate

C29H50BNO6 — CID 24824289

IUPACtert-butyl (4R,5S)-5-[(2S,3R,4R,5E,7E,9E)-3-hydroxy-4,7-dimethyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)deca-5,7,9-trien-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(/C=C/[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]1C)=C\C=C\B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C29H50BNO6/c1-19(15-14-18-30-36-27(8,9)28(10,11)37-30)16-17-20(2)23(32)21(3)24-22(4)31(29(12,13)34-24)25(33)35-26(5,6)7/h14-18,20-24,32H,1-13H3/b17-16+,18-14+,19-15+/t20-,21+,22-,23-,24+/m1/s1
InChIKeySJQJIXOHOXFDRF-GLVQTNOUSA-N
MW519.53 g/mol
LogP6.07
Rot. Bonds7

About tert-butyl (4R,5S)-5-[(2S,3R,4R,5E,7E,9E)-3-hydroxy-4,7-dimethyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)deca-5,7,9-trien-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4R,5S)-5-[(2S,3R,4R,5E,7E,9E)-3-hydroxy-4,7-dimethyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)deca-5,7,9-trien-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 24824289) has the molecular formula C29H50BNO6 and a molecular weight of 519.53 g/mol. Its IUPAC name is tert-butyl (4R,5S)-5-[(2S,3R,4R,5E,7E,9E)-3-hydroxy-4,7-dimethyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)deca-5,7,9-trien-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R,5S)-5-[(2S,3R,4R,5E,7E,9E)-3-hydroxy-4,7-dimethyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)deca-5,7,9-trien-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID24824289
Molecular FormulaC29H50BNO6
Molecular Weight519.53 g/mol
Exact Mass519.37
IUPAC Nametert-butyl (4R,5S)-5-[(2S,3R,4R,5E,7E,9E)-3-hydroxy-4,7-dimethyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)deca-5,7,9-trien-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(/C=C/[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]1C)=C\C=C\B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C29H50BNO6/c1-19(15-14-18-30-36-27(8,9)28(10,11)37-30)16-17-20(2)23(32)21(3)24-22(4)31(29(12,13)34-24)25(33)35-26(5,6)7/h14-18,20-24,32H,1-13H3/b17-16+,18-14+,19-15+/t20-,21+,22-,23-,24+/m1/s1
InChIKeySJQJIXOHOXFDRF-GLVQTNOUSA-N
XLogP6.07
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.53
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze tert-butyl (4R,5S)-5-[(2S,3R,4R,5E,7E,9E)-3-hydroxy-4,7-dimethyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)deca-5,7,9-trien-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate with MolForge

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Related Compounds

tert-butyl (4R,5S)-5-[(2S,3R,4R)-3-hydroxy-4-methylhex-5-en-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
CID 11163230
Tert-butyl 5-(3-hydroxy-4-methylhex-5-en-2-yl)-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
CID 5239019

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,5S)-5-[(2S,3R,4R,5E,7E,9E)-3-hydroxy-4,7-dimethyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)deca-5,7,9-trien-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R,5S)-5-[(2S,3R,4R,5E,7E,9E)-3-hydroxy-4,7-dimethyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)deca-5,7,9-trien-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate (CID 24824289) is tert-butyl (4R,5S)-5-[(2S,3R,4R,5E,7E,9E)-3-hydroxy-4,7-dimethyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)deca-5,7,9-trien-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R,5S)-5-[(2S,3R,4R,5E,7E,9E)-3-hydroxy-4,7-dimethyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)deca-5,7,9-trien-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R,5S)-5-[(2S,3R,4R,5E,7E,9E)-3-hydroxy-4,7-dimethyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)deca-5,7,9-trien-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate is CC(/C=C/[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]1C)=C\C=C\B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of tert-butyl (4R,5S)-5-[(2S,3R,4R,5E,7E,9E)-3-hydroxy-4,7-dimethyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)deca-5,7,9-trien-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is SJQJIXOHOXFDRF-GLVQTNOUSA-N. The full InChI is InChI=1S/C29H50BNO6/c1-19(15-14-18-30-36-27(8,9)28(10,11)37-30)16-17-20(2)23(32)21(3)24-22(4)31(29(12,13)34-24)25(33)35-26(5,6)7/h14-18,20-24,32H,1-13H3/b17-16+,18-14+,19-15+/t20-,21+,22-,23-,24+/m1/s1.
What are the key properties of tert-butyl (4R,5S)-5-[(2S,3R,4R,5E,7E,9E)-3-hydroxy-4,7-dimethyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)deca-5,7,9-trien-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4R,5S)-5-[(2S,3R,4R,5E,7E,9E)-3-hydroxy-4,7-dimethyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)deca-5,7,9-trien-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 519.53 g/mol, XLogP of 6.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R,5S)-5-[(2S,3R,4R,5E,7E,9E)-3-hydroxy-4,7-dimethyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)deca-5,7,9-trien-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 24824289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).